6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate

C27H34O6 — CID 153465431

IUPAC6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCOc1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H34O6/c1-4-21(2)27(29)32-20-8-6-5-7-19-31-24-14-16-25(17-15-24)33-26(28)18-11-22-9-12-23(30-3)13-10-22/h9-18,21H,4-8,19-20H2,1-3H3/b18-11+
InChIKeyAFVWBTDZCUEAAR-WOJGMQOQSA-N
MW454.56 g/mol
LogP5.84
Rot. Bonds14

About 6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate

6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate (PubChem CID 153465431) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is 6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate.

Molecular Properties

Compound Name6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate
PubChem CID153465431
Molecular FormulaC27H34O6
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCOc1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H34O6/c1-4-21(2)27(29)32-20-8-6-5-7-19-31-24-14-16-25(17-15-24)33-26(28)18-11-22-9-12-23(30-3)13-10-22/h9-18,21H,4-8,19-20H2,1-3H3/b18-11+
InChIKeyAFVWBTDZCUEAAR-WOJGMQOQSA-N
XLogP5.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate
CID 168837457
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
[2,2-dimethyl-3-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxypropyl] 2-methylbutanoate
CID 162483593
8-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]octan-3-yl 2-methylprop-2-enoate
CID 162519393
6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 22341896
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate?
The IUPAC name of 6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate (CID 153465431) is 6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate.
What is the SMILES notation for 6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate?
The canonical SMILES for 6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCCOc1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of 6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate?
The InChIKey is AFVWBTDZCUEAAR-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H34O6/c1-4-21(2)27(29)32-20-8-6-5-7-19-31-24-14-16-25(17-15-24)33-26(28)18-11-22-9-12-23(30-3)13-10-22/h9-18,21H,4-8,19-20H2,1-3H3/b18-11+.
What are the key properties of 6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate?
6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate has a molecular weight of 454.56 g/mol, XLogP of 5.84, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate is sourced from PubChem (CID 153465431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).